2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile

C14H13N3OS — CID 96668019

IUPAC2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(CN)nc1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C14H13N3OS/c15-7-12-14(17-13(8-16)19-12)10-3-4-11-9(6-10)2-1-5-18-11/h3-4,6H,1-2,5,8,16H2
InChIKeyRQIGMWVPHZMWAV-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.47
Rot. Bonds2

About 2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile

2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 96668019) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile
PubChem CID96668019
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(CN)nc1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C14H13N3OS/c15-7-12-14(17-13(8-16)19-12)10-3-4-11-9(6-10)2-1-5-18-11/h3-4,6H,1-2,5,8,16H2
InChIKeyRQIGMWVPHZMWAV-UHFFFAOYSA-N
XLogP2.47
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-dihydro-2H-chromen-6-yl)pyrazin-2-yl]methanamine
CID 82477483
[4-(3,4-dihydro-2H-chromen-6-yl)thiophen-3-yl]methanamine
CID 82479154
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
CID 116886209
[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol
CID 116965909
4-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-1,3-oxazol-2-amine
CID 116831842
[3-(3,4-dihydro-2H-chromen-6-yl)-1H-pyrazol-5-yl]methanamine
CID 82474070
4-(3,4-dihydro-2H-chromen-6-yl)-5-propan-2-yl-1,3-oxazol-2-amine
CID 116832007
4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-amine
CID 6504218
5-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-amine
CID 61025357
[5-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazol-2-yl]methanamine
CID 82649644
[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanol
CID 116867444

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile (CID 96668019) is 2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile is N#Cc1sc(CN)nc1-c1ccc2c(c1)CCCO2.
What is the InChIKey of 2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is RQIGMWVPHZMWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c15-7-12-14(17-13(8-16)19-12)10-3-4-11-9(6-10)2-1-5-18-11/h3-4,6H,1-2,5,8,16H2.
What are the key properties of 2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile?
2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 271.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 96668019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).