2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide

C17H23N3OS2 — CID 95337619

IUPAC2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
SMILESCC(C)CCSCC(=O)N[C@@H](C)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C17H23N3OS2/c1-12(2)6-9-22-11-16(21)19-13(3)17-20-15(10-23-17)14-4-7-18-8-5-14/h4-5,7-8,10,12-13H,6,9,11H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyRAAVZNHAXRFRES-ZDUSSCGKSA-N
MW349.53 g/mol
LogP4.16
Rot. Bonds8

About 2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide

2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide (PubChem CID 95337619) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
PubChem CID95337619
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
SMILESCC(C)CCSCC(=O)N[C@@H](C)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C17H23N3OS2/c1-12(2)6-9-22-11-16(21)19-13(3)17-20-15(10-23-17)14-4-7-18-8-5-14/h4-5,7-8,10,12-13H,6,9,11H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyRAAVZNHAXRFRES-ZDUSSCGKSA-N
XLogP4.16
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbutylsulfanyl)-N-[(1R)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 95337620
4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide
CID 86933082
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 86935956
1-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 95760159
2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 86935950
2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 86933068
8-oxo-N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]nonanamide
CID 97089517
1,1-diethyl-3-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
CID 95760758
2-(cyclopropylmethylamino)-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 119778952
2-(3,5-dimethylpyrazol-1-yl)-N-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 95314518
2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide
CID 86945432
(E)-N-[(1R)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 95312252

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide (CID 95337619) is 2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide is CC(C)CCSCC(=O)N[C@@H](C)c1nc(-c2ccncc2)cs1.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
The InChIKey is RAAVZNHAXRFRES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-12(2)6-9-22-11-16(21)19-13(3)17-20-15(10-23-17)14-4-7-18-8-5-14/h4-5,7-8,10,12-13H,6,9,11H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide has a molecular weight of 349.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 95337619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).