N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide

C18H24N4O3S2 — CID 7435206

IUPACN-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)c1csnn1
InChIInChI=1S/C18H24N4O3S2/c1-18(2,3)19-16(23)15(14-7-5-9-26-14)22(10-12-6-4-8-25-12)17(24)13-11-27-21-20-13/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3,(H,19,23)/t12-,15+/m0/s1
InChIKeyNVNFZTOLONCNCX-SWLSCSKDSA-N
MW408.55 g/mol
LogP2.88
Rot. Bonds6

About N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide

N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide (PubChem CID 7435206) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide
PubChem CID7435206
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC NameN-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)c1csnn1
InChIInChI=1S/C18H24N4O3S2/c1-18(2,3)19-16(23)15(14-7-5-9-26-14)22(10-12-6-4-8-25-12)17(24)13-11-27-21-20-13/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3,(H,19,23)/t12-,15+/m0/s1
InChIKeyNVNFZTOLONCNCX-SWLSCSKDSA-N
XLogP2.88
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)thiadiazole-4-carboxamide
CID 3222543
N-[(1R)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-cyclopentylthiadiazole-4-carboxamide
CID 7435095
(2R)-N-tert-butyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 25311331
(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 40581043
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3179180
N-cyclopropyl-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]thiadiazole-4-carboxamide
CID 5014191
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
CID 3219349
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide
CID 7404530
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-phenylethyl)thiadiazole-4-carboxamide
CID 3219426
N-[(1R)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7404533
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7404559
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
CID 3219198

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide (CID 7435206) is N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide is CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)c1csnn1.
What is the InChIKey of N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide?
The InChIKey is NVNFZTOLONCNCX-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-18(2,3)19-16(23)15(14-7-5-9-26-14)22(10-12-6-4-8-25-12)17(24)13-11-27-21-20-13/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3,(H,19,23)/t12-,15+/m0/s1.
What are the key properties of N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide?
N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2S)-oxolan-2-yl]methyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 7435206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).