N-cyclohexyl-2-[[(13R)-13-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

C20H25N5OS2 — CID 1173057

IUPACN-cyclohexyl-2-[[(13R)-13-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
SMILESC[C@@H]1CCc2c(sc3ncn4c(SCC(=O)NC5CCCCC5)nnc4c23)C1
InChIInChI=1S/C20H25N5OS2/c1-12-7-8-14-15(9-12)28-19-17(14)18-23-24-20(25(18)11-21-19)27-10-16(26)22-13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H,22,26)/t12-/m1/s1
InChIKeyOJXLVTWENYPQGX-GFCCVEGCSA-N
MW415.59 g/mol
LogP4.00
Rot. Bonds4

About N-cyclohexyl-2-[[(13R)-13-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

N-cyclohexyl-2-[[(13R)-13-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 (PubChem CID 1173057) has the molecular formula C20H25N5OS2 and a molecular weight of 415.59 g/mol. Its IUPAC name is N-cyclohexyl-2-[[(13R)-13-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.

Molecular Properties

Compound NameN-cyclohexyl-2-[[(13R)-13-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
PubChem CID1173057
Molecular FormulaC20H25N5OS2
Molecular Weight415.59 g/mol
Exact Mass415.15
IUPAC NameN-cyclohexyl-2-[[(13R)-13-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
SMILESC[C@@H]1CCc2c(sc3ncn4c(SCC(=O)NC5CCCCC5)nnc4c23)C1
InChIInChI=1S/C20H25N5OS2/c1-12-7-8-14-15(9-12)28-19-17(14)18-23-24-20(25(18)11-21-19)27-10-16(26)22-13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H,22,26)/t12-/m1/s1
InChIKeyOJXLVTWENYPQGX-GFCCVEGCSA-N
XLogP4.00
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-2-[[(13R)-13-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 with MolForge

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Launch Full Analysis

Related Compounds

2-[(13-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-piperidin-1-ylethanone
CID 3186882
N,N-diethyl-2-[[(13R)-13-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 1173089
1-[(2R)-2-methylpiperidin-1-yl]-2-[[(13R)-13-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]ethanone
CID 1173097
N-(2-fluorophenyl)-2-[[(13R)-13-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 1173081
N-(2-ethylphenyl)-2-[[(13S)-13-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 1173014
N-[4-(dimethylamino)phenyl]-2-[[(13S)-13-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 1173150
N-[3-[[2-[[(13R)-13-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]acetyl]amino]phenyl]propanamide
CID 40616643
propan-2-yl 2-[(13-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]acetate
CID 3186869
2-[(13-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,N-diphenylacetamide
CID 3186874
N-cyclohexyl-2-[[(7R)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7994699
1-(2-fluorophenyl)-2-[[(13S)-13-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]ethanone
CID 1173122
N-cyclohexyl-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 40588507

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[(13R)-13-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?
The IUPAC name of N-cyclohexyl-2-[[(13R)-13-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 1173057) is N-cyclohexyl-2-[[(13R)-13-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.
What is the SMILES notation for N-cyclohexyl-2-[[(13R)-13-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?
The canonical SMILES for N-cyclohexyl-2-[[(13R)-13-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 is C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)NC5CCCCC5)nnc4c23)C1.
What is the InChIKey of N-cyclohexyl-2-[[(13R)-13-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?
The InChIKey is OJXLVTWENYPQGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25N5OS2/c1-12-7-8-14-15(9-12)28-19-17(14)18-23-24-20(25(18)11-21-19)27-10-16(26)22-13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H,22,26)/t12-/m1/s1.
What are the key properties of N-cyclohexyl-2-[[(13R)-13-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?
N-cyclohexyl-2-[[(13R)-13-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 has a molecular weight of 415.59 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[(13R)-13-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 is sourced from PubChem (CID 1173057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).