N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

C16H27Cl2N3OS — CID 119891756

IUPACN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCc1nc(CCNC(=O)C2CC3CCCCC3N2)sc1C.Cl.Cl
InChIInChI=1S/C16H25N3OS.2ClH/c1-10-11(2)21-15(18-10)7-8-17-16(20)14-9-12-5-3-4-6-13(12)19-14;;/h12-14,19H,3-9H2,1-2H3,(H,17,20);2*1H
InChIKeyWTOFPWGGGVMMTM-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.18
Rot. Bonds4

About N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 119891756) has the molecular formula C16H27Cl2N3OS and a molecular weight of 380.39 g/mol. Its IUPAC name is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119891756
Molecular FormulaC16H27Cl2N3OS
Molecular Weight380.39 g/mol
Exact Mass379.13
IUPAC NameN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCc1nc(CCNC(=O)C2CC3CCCCC3N2)sc1C.Cl.Cl
InChIInChI=1S/C16H25N3OS.2ClH/c1-10-11(2)21-15(18-10)7-8-17-16(20)14-9-12-5-3-4-6-13(12)19-14;;/h12-14,19H,3-9H2,1-2H3,(H,17,20);2*1H
InChIKeyWTOFPWGGGVMMTM-UHFFFAOYSA-N
XLogP3.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119293840
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperazine-2-carboxamide
CID 56878876
3-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119891748
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119336701
(2R)-1-acetyl-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]piperidine-2-carboxamide
CID 124569912
N-[3-(methylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293827
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 80682620
N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119335797
N-[2-(4-hydroxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 61238736
N-[2-[(4-methylbenzoyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119299582
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63330423

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (CID 119891756) is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is Cc1nc(CCNC(=O)C2CC3CCCCC3N2)sc1C.Cl.Cl.
What is the InChIKey of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is WTOFPWGGGVMMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.2ClH/c1-10-11(2)21-15(18-10)7-8-17-16(20)14-9-12-5-3-4-6-13(12)19-14;;/h12-14,19H,3-9H2,1-2H3,(H,17,20);2*1H.
What are the key properties of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 380.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119891756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).