10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide

C28H35N7O3S — CID 157399854

IUPAC10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide
SMILESCCNC(=O)N1CCCC(=O)c2nn(C3CCCCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCC1
InChIInChI=1S/C28H35N7O3S/c1-2-29-28(38)34-14-6-8-20-16-19(12-13-30-20)27-32-23(18-39-27)26(37)31-22-17-35(21-9-4-3-5-10-21)33-25(22)24(36)11-7-15-34/h12-13,16-18,21H,2-11,14-15H2,1H3,(H,29,38)(H,31,37)
InChIKeyBNACFESIEJFSAK-UHFFFAOYSA-N
MW549.70 g/mol
LogP5.10
Rot. Bonds2

About 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide

10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide (PubChem CID 157399854) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide.

Molecular Properties

Compound Name10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide
PubChem CID157399854
Molecular FormulaC28H35N7O3S
Molecular Weight549.70 g/mol
Exact Mass549.25
IUPAC Name10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide
SMILESCCNC(=O)N1CCCC(=O)c2nn(C3CCCCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCC1
InChIInChI=1S/C28H35N7O3S/c1-2-29-28(38)34-14-6-8-20-16-19(12-13-30-20)27-32-23(18-39-27)26(37)31-22-17-35(21-9-4-3-5-10-21)33-25(22)24(36)11-7-15-34/h12-13,16-18,21H,2-11,14-15H2,1H3,(H,29,38)(H,31,37)
InChIKeyBNACFESIEJFSAK-UHFFFAOYSA-N
XLogP5.10
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469815
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide
CID 71505323
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(4-methylthiazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 71517876
N-(1-amino-1,2-dioxoheptan-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)pyridine-3-carboxamide
CID 46870767
US9586948, Example 22
CID 117872182
US9617282, Example 47
CID 118641177
US9617282, Example 95
CID 118641364
10-(2-Morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 118719446
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 137049532
N-ethyl-5-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide
CID 46889199
5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-1H-pyrazole-3-carboxamide
CID 46889216
(2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 70693017

Frequently Asked Questions

What is the IUPAC name of 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide?
The IUPAC name of 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide (CID 157399854) is 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide.
What is the SMILES notation for 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide?
The canonical SMILES for 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide is CCNC(=O)N1CCCC(=O)c2nn(C3CCCCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCC1.
What is the InChIKey of 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide?
The InChIKey is BNACFESIEJFSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-2-29-28(38)34-14-6-8-20-16-19(12-13-30-20)27-32-23(18-39-27)26(37)31-22-17-35(21-9-4-3-5-10-21)33-25(22)24(36)11-7-15-34/h12-13,16-18,21H,2-11,14-15H2,1H3,(H,29,38)(H,31,37).
What are the key properties of 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide?
10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide has a molecular weight of 549.70 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclohexyl-N-ethyl-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxamide is sourced from PubChem (CID 157399854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).