(3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide

C16H18N2O3S — CID 96548155

IUPAC(3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@@H](C(=O)N(C)Cc1cscn1)C2
InChIInChI=1S/C16H18N2O3S/c1-18(7-13-9-22-10-17-13)16(19)12-5-11-3-4-14(20-2)6-15(11)21-8-12/h3-4,6,9-10,12H,5,7-8H2,1-2H3/t12-/m0/s1
InChIKeyZYKYJYXMOWSUIF-LBPRGKRZSA-N
MW318.40 g/mol
LogP2.36
Rot. Bonds4

About (3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 96548155) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID96548155
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@@H](C(=O)N(C)Cc1cscn1)C2
InChIInChI=1S/C16H18N2O3S/c1-18(7-13-9-22-10-17-13)16(19)12-5-11-3-4-14(20-2)6-15(11)21-8-12/h3-4,6,9-10,12H,5,7-8H2,1-2H3/t12-/m0/s1
InChIKeyZYKYJYXMOWSUIF-LBPRGKRZSA-N
XLogP2.36
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 49163224
(3R)-7-methoxy-N-methyl-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050038
(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 97324496
(3R)-7-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 136696893
(3R)-N-cyclopropyl-7-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95050922
2-[2-(dimethylamino)ethyl-[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetic acid
CID 125153337
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 49193904
(3S)-6-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97132314
(3R)-N-cyclopropyl-7-methoxy-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95152442
6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126462930
methyl 3-[ethyl-[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate
CID 94821763

Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 96548155) is (3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)OC[C@@H](C(=O)N(C)Cc1cscn1)C2.
What is the InChIKey of (3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is ZYKYJYXMOWSUIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-18(7-13-9-22-10-17-13)16(19)12-5-11-3-4-14(20-2)6-15(11)21-8-12/h3-4,6,9-10,12H,5,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 96548155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).