N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride

C16H25ClN4O3S — CID 44667630

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride
SMILESCl.NC(=O)c1c(NC(=O)N2CCN(CCO)CC2)sc2c1CCCC2
InChIInChI=1S/C16H24N4O3S.ClH/c17-14(22)13-11-3-1-2-4-12(11)24-15(13)18-16(23)20-7-5-19(6-8-20)9-10-21;/h21H,1-10H2,(H2,17,22)(H,18,23);1H
InChIKeyRTILUNCTNBWOPR-UHFFFAOYSA-N
MW388.92 g/mol
LogP1.29
Rot. Bonds4

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 44667630) has the molecular formula C16H25ClN4O3S and a molecular weight of 388.92 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride
PubChem CID44667630
Molecular FormulaC16H25ClN4O3S
Molecular Weight388.92 g/mol
Exact Mass388.13
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride
SMILESCl.NC(=O)c1c(NC(=O)N2CCN(CCO)CC2)sc2c1CCCC2
InChIInChI=1S/C16H24N4O3S.ClH/c17-14(22)13-11-3-1-2-4-12(11)24-15(13)18-16(23)20-7-5-19(6-8-20)9-10-21;/h21H,1-10H2,(H2,17,22)(H,18,23);1H
InChIKeyRTILUNCTNBWOPR-UHFFFAOYSA-N
XLogP1.29
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide
CID 2322555
2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 155536182
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-(azepane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 79157467
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 154742104
2-[[2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9209065
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363
6-(2-hydroxyethyl)-2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 129172309
2-[(2-morpholin-4-ylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 675342
2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
CID 2829805
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7370761

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride (CID 44667630) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride is Cl.NC(=O)c1c(NC(=O)N2CCN(CCO)CC2)sc2c1CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is RTILUNCTNBWOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S.ClH/c17-14(22)13-11-3-1-2-4-12(11)24-15(13)18-16(23)20-7-5-19(6-8-20)9-10-21;/h21H,1-10H2,(H2,17,22)(H,18,23);1H.
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 388.92 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(2-hydroxyethyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 44667630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).