(2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide

C22H23N5OS2 — CID 1385282

IUPAC(2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide
SMILESCc1nc2sc3c(c2c2nnc(S[C@@H](C)C(=O)NCc4ccccc4)n12)CCCC3
InChIInChI=1S/C22H23N5OS2/c1-13(20(28)23-12-15-8-4-3-5-9-15)29-22-26-25-19-18-16-10-6-7-11-17(16)30-21(18)24-14(2)27(19)22/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyRLMINNRXMRNCMU-ZDUSSCGKSA-N
MW437.59 g/mol
LogP4.32
Rot. Bonds5

About (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide

(2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide (PubChem CID 1385282) has the molecular formula C22H23N5OS2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide
PubChem CID1385282
Molecular FormulaC22H23N5OS2
Molecular Weight437.59 g/mol
Exact Mass437.13
IUPAC Name(2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide
SMILESCc1nc2sc3c(c2c2nnc(S[C@@H](C)C(=O)NCc4ccccc4)n12)CCCC3
InChIInChI=1S/C22H23N5OS2/c1-13(20(28)23-12-15-8-4-3-5-9-15)29-22-26-25-19-18-16-10-6-7-11-17(16)30-21(18)24-14(2)27(19)22/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,23,28)/t13-/m0/s1
InChIKeyRLMINNRXMRNCMU-ZDUSSCGKSA-N
XLogP4.32
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide with MolForge

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Related Compounds

N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149
(2R)-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 1386261
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1078631
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 3197571
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
CID 7887996
1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1465939
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3203849
N-benzyl-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 3844323
N-cyclohexyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 1463320
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 55419191
N-carbamoyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 5173349
7-methyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2057163

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide (CID 1385282) is (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide is Cc1nc2sc3c(c2c2nnc(S[C@@H](C)C(=O)NCc4ccccc4)n12)CCCC3.
What is the InChIKey of (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide?
The InChIKey is RLMINNRXMRNCMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23N5OS2/c1-13(20(28)23-12-15-8-4-3-5-9-15)29-22-26-25-19-18-16-10-6-7-11-17(16)30-21(18)24-14(2)27(19)22/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,23,28)/t13-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide?
(2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide has a molecular weight of 437.59 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]propanamide is sourced from PubChem (CID 1385282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).