(3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C17H21N3O3S — CID 95123511

IUPAC(3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OC[C@@H](C(=O)NCc1snnc1C(C)C)C2
InChIInChI=1S/C17H21N3O3S/c1-10(2)15-14(24-20-19-15)8-18-17(21)12-7-11-5-4-6-13(22-3)16(11)23-9-12/h4-6,10,12H,7-9H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyWVQHJSDSNICTCN-LBPRGKRZSA-N
MW347.44 g/mol
LogP2.54
Rot. Bonds5

About (3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95123511) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95123511
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OC[C@@H](C(=O)NCc1snnc1C(C)C)C2
InChIInChI=1S/C17H21N3O3S/c1-10(2)15-14(24-20-19-15)8-18-17(21)12-7-11-5-4-6-13(22-3)16(11)23-9-12/h4-6,10,12H,7-9H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyWVQHJSDSNICTCN-LBPRGKRZSA-N
XLogP2.54
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95123510
8-methoxy-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72927823
(3R)-8-methoxy-N-methyl-N-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95212949
(3R)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97110056
(3R)-8-methoxy-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97195271
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97139845
N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 50964204
(3S)-N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 98303481
(3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97136197
(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97142689
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 72917523
8-methoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 70782110

Frequently Asked Questions

What is the IUPAC name of (3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 95123511) is (3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1cccc2c1OC[C@@H](C(=O)NCc1snnc1C(C)C)C2.
What is the InChIKey of (3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is WVQHJSDSNICTCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10(2)15-14(24-20-19-15)8-18-17(21)12-7-11-5-4-6-13(22-3)16(11)23-9-12/h4-6,10,12H,7-9H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95123511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).