N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide

C16H18N2O2S — CID 91626558

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(C)CC2Cc3ccccc3CO2)cs1
InChIInChI=1S/C16H18N2O2S/c1-11-17-15(10-21-11)16(19)18(2)8-14-7-12-5-3-4-6-13(12)9-20-14/h3-6,10,14H,7-9H2,1-2H3
InChIKeyIXMDIVMZDOEGCH-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.67
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide (PubChem CID 91626558) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
PubChem CID91626558
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(C)CC2Cc3ccccc3CO2)cs1
InChIInChI=1S/C16H18N2O2S/c1-11-17-15(10-21-11)16(19)18(2)8-14-7-12-5-3-4-6-13(12)9-20-14/h3-6,10,14H,7-9H2,1-2H3
InChIKeyIXMDIVMZDOEGCH-UHFFFAOYSA-N
XLogP2.67
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide (CID 91626558) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N(C)CC2Cc3ccccc3CO2)cs1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
The InChIKey is IXMDIVMZDOEGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-17-15(10-21-11)16(19)18(2)8-14-7-12-5-3-4-6-13(12)9-20-14/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91626558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).