(13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide

C27H29N5OS — CID 168948802

IUPAC(13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
SMILESCc1ccccc1C1=NC2(CC2)c2nnc(C)n2-c2sc3c(c21)C[C@H](C(=O)N(C)C1CCC1)C3
InChIInChI=1S/C27H29N5OS/c1-15-7-4-5-10-19(15)23-22-20-13-17(24(33)31(3)18-8-6-9-18)14-21(20)34-25(22)32-16(2)29-30-26(32)27(28-23)11-12-27/h4-5,7,10,17-18H,6,8-9,11-14H2,1-3H3/t17-/m0/s1
InChIKeyIASZATSDKLONKB-KRWDZBQOSA-N
MW471.63 g/mol
LogP4.51
Rot. Bonds3

About (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide

(13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide (PubChem CID 168948802) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide.

Molecular Properties

Compound Name(13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
PubChem CID168948802
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC Name(13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
SMILESCc1ccccc1C1=NC2(CC2)c2nnc(C)n2-c2sc3c(c21)C[C@H](C(=O)N(C)C1CCC1)C3
InChIInChI=1S/C27H29N5OS/c1-15-7-4-5-10-19(15)23-22-20-13-17(24(33)31(3)18-8-6-9-18)14-21(20)34-25(22)32-16(2)29-30-26(32)27(28-23)11-12-27/h4-5,7,10,17-18H,6,8-9,11-14H2,1-3H3/t17-/m0/s1
InChIKeyIASZATSDKLONKB-KRWDZBQOSA-N
XLogP4.51
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide with MolForge

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Related Compounds

(13S)-9-(2-chlorophenyl)-N-(4,4-dimethylcyclohexyl)-N,3-dimethylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814146
methyl 9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxylate
CID 168814204
(13S)-9-(2-chlorophenyl)-3-methyl-N-propylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814184
[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 168814261
(13S)-9-(2-chlorophenyl)-N-(6,6-dimethyloxan-3-yl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide
CID 168814247
[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-(3,3-difluorocyclohexyl)carbamate
CID 168948773
[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl] N-[(3R,4S)-3-methoxyheptan-4-yl]-N-methylcarbamate
CID 168948799
methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
CID 14071270
N-cyclohexyl-N-methyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38138805
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1451463
[3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
CID 164969743
(3R)-N-cyclohexyl-N-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
CID 14925497

Frequently Asked Questions

What is the IUPAC name of (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide?
The IUPAC name of (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide (CID 168948802) is (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide.
What is the SMILES notation for (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide?
The canonical SMILES for (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide is Cc1ccccc1C1=NC2(CC2)c2nnc(C)n2-c2sc3c(c21)C[C@H](C(=O)N(C)C1CCC1)C3.
What is the InChIKey of (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide?
The InChIKey is IASZATSDKLONKB-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-15-7-4-5-10-19(15)23-22-20-13-17(24(33)31(3)18-8-6-9-18)14-21(20)34-25(22)32-16(2)29-30-26(32)27(28-23)11-12-27/h4-5,7,10,17-18H,6,8-9,11-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide?
(13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide has a molecular weight of 471.63 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-N-cyclobutyl-N,3-dimethyl-9-(2-methylphenyl)spiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxamide is sourced from PubChem (CID 168948802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).