N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride

C19H30ClN3O3S — CID 119620981

IUPACN-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride
SMILESCl.O=C(NCCNC1CCCCCC1)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C19H29N3O3S.ClH/c23-19(21-12-11-20-17-8-3-1-2-4-9-17)16-7-5-10-18(15-16)22-13-6-14-26(22,24)25;/h5,7,10,15,17,20H,1-4,6,8-9,11-14H2,(H,21,23);1H
InChIKeyRGSVUIPINKAIQX-UHFFFAOYSA-N
MW415.99 g/mol
LogP2.69
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride (PubChem CID 119620981) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride
PubChem CID119620981
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC NameN-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride
SMILESCl.O=C(NCCNC1CCCCCC1)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C19H29N3O3S.ClH/c23-19(21-12-11-20-17-8-3-1-2-4-9-17)16-7-5-10-18(15-16)22-13-6-14-26(22,24)25;/h5,7,10,15,17,20H,1-4,6,8-9,11-14H2,(H,21,23);1H
InChIKeyRGSVUIPINKAIQX-UHFFFAOYSA-N
XLogP2.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride
CID 119408150
2-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241903
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(methylamino)propyl]benzamide
CID 119433279
N-(4-aminocyclohexyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride
CID 119478134
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537198
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-piperidin-3-ylbenzamide
CID 119428215
N-(2-amino-1-cyclohexylethyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 119591500
N-(4-aminocyclohexyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 119478135
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-piperidin-3-ylethyl)benzamide
CID 119558574
N-[2-(4-aminophenyl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 119549268
3-N-[2-(cycloheptylamino)ethyl]-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119621482
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120944050

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride (CID 119620981) is N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride is Cl.O=C(NCCNC1CCCCCC1)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride?
The InChIKey is RGSVUIPINKAIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.ClH/c23-19(21-12-11-20-17-8-3-1-2-4-9-17)16-7-5-10-18(15-16)22-13-6-14-26(22,24)25;/h5,7,10,15,17,20H,1-4,6,8-9,11-14H2,(H,21,23);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 119620981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).