N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C13H19N5OS2 — CID 95337061

IUPACN-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC[C@H](NC(=O)CSc1ncn[nH]1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H19N5OS2/c1-8(11-17-9(5-20-11)13(2,3)4)16-10(19)6-21-12-14-7-15-18-12/h5,7-8H,6H2,1-4H3,(H,16,19)(H,14,15,18)/t8-/m0/s1
InChIKeyMDRRUUIOGJCFJD-QMMMGPOBSA-N
MW325.46 g/mol
LogP2.53
Rot. Bonds5

About N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 95337061) has the molecular formula C13H19N5OS2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID95337061
Molecular FormulaC13H19N5OS2
Molecular Weight325.46 g/mol
Exact Mass325.10
IUPAC NameN-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC[C@H](NC(=O)CSc1ncn[nH]1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H19N5OS2/c1-8(11-17-9(5-20-11)13(2,3)4)16-10(19)6-21-12-14-7-15-18-12/h5,7-8H,6H2,1-4H3,(H,16,19)(H,14,15,18)/t8-/m0/s1
InChIKeyMDRRUUIOGJCFJD-QMMMGPOBSA-N
XLogP2.53
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-thiophen-2-ylethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 40701155
N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 575336
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7604693
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784986
3-amino-N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride
CID 119879489
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072
1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 111106616
N-(2-methylpropylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785056
N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 95297523
2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106283231
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56782264
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]cyclopentanecarboxamide
CID 56782260

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 95337061) is N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is C[C@H](NC(=O)CSc1ncn[nH]1)c1nc(C(C)(C)C)cs1.
What is the InChIKey of N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is MDRRUUIOGJCFJD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N5OS2/c1-8(11-17-9(5-20-11)13(2,3)4)16-10(19)6-21-12-14-7-15-18-12/h5,7-8H,6H2,1-4H3,(H,16,19)(H,14,15,18)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 325.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 95337061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).