N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide

C16H18N2O3S — CID 99778762

IUPACN-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
SMILESCOCc1nc(C(=O)N[C@@H]2C[C@H](CO)c3ccccc32)cs1
InChIInChI=1S/C16H18N2O3S/c1-21-8-15-17-14(9-22-15)16(20)18-13-6-10(7-19)11-4-2-3-5-12(11)13/h2-5,9-10,13,19H,6-8H2,1H3,(H,18,20)/t10-,13-/m1/s1
InChIKeyQKCYGHVCFUMFQR-ZWNOBZJWSA-N
MW318.40 g/mol
LogP2.24
Rot. Bonds5

About N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide

N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide (PubChem CID 99778762) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
PubChem CID99778762
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
SMILESCOCc1nc(C(=O)N[C@@H]2C[C@H](CO)c3ccccc32)cs1
InChIInChI=1S/C16H18N2O3S/c1-21-8-15-17-14(9-22-15)16(20)18-13-6-10(7-19)11-4-2-3-5-12(11)13/h2-5,9-10,13,19H,6-8H2,1H3,(H,18,20)/t10-,13-/m1/s1
InChIKeyQKCYGHVCFUMFQR-ZWNOBZJWSA-N
XLogP2.24
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 99778763
4-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229809
2-(aminomethyl)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119797957
2-(methoxymethyl)-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 48574488
N-cyclopropyl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24713029
[2-(methoxymethyl)-1,3-thiazol-4-yl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 95174920
2-(aminomethyl)-N-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66376075
N-(5-bromo-2-pyridinyl)-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 86847511
N-(2-bromo-4-methylphenyl)-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 47425875
(2S)-3-[benzyl-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoic acid
CID 97324026
2-[4-[2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 119255767
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 48579146

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide (CID 99778762) is N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide is COCc1nc(C(=O)N[C@@H]2C[C@H](CO)c3ccccc32)cs1.
What is the InChIKey of N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QKCYGHVCFUMFQR-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-8-15-17-14(9-22-15)16(20)18-13-6-10(7-19)11-4-2-3-5-12(11)13/h2-5,9-10,13,19H,6-8H2,1H3,(H,18,20)/t10-,13-/m1/s1.
What are the key properties of N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide?
N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 99778762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).