(2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide

C16H25N3O2S — CID 96548615

IUPAC(2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
SMILESC[C@H](NC(=O)CC1CCCCC1)C(=O)N(C)Cc1cscn1
InChIInChI=1S/C16H25N3O2S/c1-12(16(21)19(2)9-14-10-22-11-17-14)18-15(20)8-13-6-4-3-5-7-13/h10-13H,3-9H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyDIDCIKNUQRGOCB-LBPRGKRZSA-N
MW323.46 g/mol
LogP2.58
Rot. Bonds6

About (2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide

(2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide (PubChem CID 96548615) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
PubChem CID96548615
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
SMILESC[C@H](NC(=O)CC1CCCCC1)C(=O)N(C)Cc1cscn1
InChIInChI=1S/C16H25N3O2S/c1-12(16(21)19(2)9-14-10-22-11-17-14)18-15(20)8-13-6-4-3-5-7-13/h10-13H,3-9H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyDIDCIKNUQRGOCB-LBPRGKRZSA-N
XLogP2.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azetidin-3-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 116677484
3-amino-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62668943
2-cyclopropyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]acetic acid
CID 55107585
3-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]-4-oxobutanoic acid
CID 64896543
N-methyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide
CID 115592952
(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978
(2S)-2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)pentanamide
CID 107569472
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide;dihydrochloride
CID 119864909
2-[1-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 55012085
N-cycloheptyl-N'-methyl-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
CID 62575304
3-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)cyclopentane-1-carboxamide
CID 66010670
2-methyl-3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 62669220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide (CID 96548615) is (2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide is C[C@H](NC(=O)CC1CCCCC1)C(=O)N(C)Cc1cscn1.
What is the InChIKey of (2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide?
The InChIKey is DIDCIKNUQRGOCB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-12(16(21)19(2)9-14-10-22-11-17-14)18-15(20)8-13-6-4-3-5-7-13/h10-13H,3-9H2,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide?
(2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide has a molecular weight of 323.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclohexylacetyl)amino]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide is sourced from PubChem (CID 96548615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).