2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide

C18H25N5O3S2 — CID 51972966

IUPAC2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)N(CCC(C)C)c1nc(C)c(C(=O)Nc2nnc([C@@H]3CCCO3)s2)s1
InChIInChI=1S/C18H25N5O3S2/c1-10(2)7-8-23(12(4)24)18-19-11(3)14(27-18)15(25)20-17-22-21-16(28-17)13-6-5-9-26-13/h10,13H,5-9H2,1-4H3,(H,20,22,25)/t13-/m0/s1
InChIKeyRVKJUHJSVJJFJD-ZDUSSCGKSA-N
MW423.56 g/mol
LogP3.81
Rot. Bonds7

About 2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide

2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 51972966) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID51972966
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)N(CCC(C)C)c1nc(C)c(C(=O)Nc2nnc([C@@H]3CCCO3)s2)s1
InChIInChI=1S/C18H25N5O3S2/c1-10(2)7-8-23(12(4)24)18-19-11(3)14(27-18)15(25)20-17-22-21-16(28-17)13-6-5-9-26-13/h10,13H,5-9H2,1-4H3,(H,20,22,25)/t13-/m0/s1
InChIKeyRVKJUHJSVJJFJD-ZDUSSCGKSA-N
XLogP3.81
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-dimethyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide
CID 16644303
3-methyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 16876533
3-methyl-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 42335736
2-chloro-5-(2-methylpropyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 75489838
2-[acetyl(oxolan-2-ylmethyl)amino]-4-methyl-N-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 51043591
4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 39040742
3-methyl-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 51721763
4-ethyl-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 35540422
N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 734593
2-[acetyl(oxolan-2-ylmethyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 51044802
N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 45154366
(2S)-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 35570023

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide (CID 51972966) is 2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide is CC(=O)N(CCC(C)C)c1nc(C)c(C(=O)Nc2nnc([C@@H]3CCCO3)s2)s1.
What is the InChIKey of 2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is RVKJUHJSVJJFJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-10(2)7-8-23(12(4)24)18-19-11(3)14(27-18)15(25)20-17-22-21-16(28-17)13-6-5-9-26-13/h10,13H,5-9H2,1-4H3,(H,20,22,25)/t13-/m0/s1.
What are the key properties of 2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide?
2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(3-methylbutyl)amino]-4-methyl-N-[5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51972966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).