N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide

C22H27N5O2S2 — CID 155590341

IUPACN-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
SMILESCC(=O)NC1CCC(NC(=O)c2cnc3sc(-c4cncs4)cc3c2NC(C)C)CC1
InChIInChI=1S/C22H27N5O2S2/c1-12(2)25-20-16-8-18(19-10-23-11-30-19)31-22(16)24-9-17(20)21(29)27-15-6-4-14(5-7-15)26-13(3)28/h8-12,14-15H,4-7H2,1-3H3,(H,24,25)(H,26,28)(H,27,29)
InChIKeyKUSFXSFMKTYASC-UHFFFAOYSA-N
MW457.63 g/mol
LogP4.42
Rot. Bonds6

About N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide

N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 155590341) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
PubChem CID155590341
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC NameN-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide
SMILESCC(=O)NC1CCC(NC(=O)c2cnc3sc(-c4cncs4)cc3c2NC(C)C)CC1
InChIInChI=1S/C22H27N5O2S2/c1-12(2)25-20-16-8-18(19-10-23-11-30-19)31-22(16)24-9-17(20)21(29)27-15-6-4-14(5-7-15)26-13(3)28/h8-12,14-15H,4-7H2,1-3H3,(H,24,25)(H,26,28)(H,27,29)
InChIKeyKUSFXSFMKTYASC-UHFFFAOYSA-N
XLogP4.42
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-Amino-4-anilinothieno[2,3-b]pyridine-2-carboxamide
CID 750059
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CID 1089897
3-amino-N-(2-fluorophenyl)-6-(3-pyridinyl)-2-thieno[2,3-b]pyridinecarboxamide
CID 1962617
3-amino-N-(4-methylphenyl)-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1086314
3-amino-N-propan-2-yl-4,6-dithiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1772756
9-(methylamino)-3-(4''-ethylphenyl)-3H-5-thia-1,3,6-triazafluoren-4-one
CID 11681575
5-(1,3-Benzothiazol-5-yl)-13-(methylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16117172
13-(4-Methylphenyl)-4-sulfanylidene-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one
CID 16659647
13-(4-Methylphenyl)-4-methylsulfanyl-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,6,8,11(16),14-hexaen-12-one
CID 16659798
13-(4-Methylphenyl)-5,10-dithia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaene-4,12-dione
CID 16659799
2-Phenyl-4-piperidin-3-ylsulfanylthieno[3,2-c]pyridine-7-carboxamide
CID 69013596
3-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]-N,N-dimethylbenzamide
CID 118059068

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide (CID 155590341) is N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is CC(=O)NC1CCC(NC(=O)c2cnc3sc(-c4cncs4)cc3c2NC(C)C)CC1.
What is the InChIKey of N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is KUSFXSFMKTYASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-12(2)25-20-16-8-18(19-10-23-11-30-19)31-22(16)24-9-17(20)21(29)27-15-6-4-14(5-7-15)26-13(3)28/h8-12,14-15H,4-7H2,1-3H3,(H,24,25)(H,26,28)(H,27,29).
What are the key properties of N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide?
N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 457.63 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidocyclohexyl)-4-(propan-2-ylamino)-2-(1,3-thiazol-5-yl)thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155590341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).