N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide

C16H17ClN4OS — CID 144621016

IUPACN-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide
SMILESCNc1cc(NC(=O)c2ccc(N3CCNS3)cc2)ccc1Cl
InChIInChI=1S/C16H17ClN4OS/c1-18-15-10-12(4-7-14(15)17)20-16(22)11-2-5-13(6-3-11)21-9-8-19-23-21/h2-7,10,18-19H,8-9H2,1H3,(H,20,22)
InChIKeyLSZLCSUNPOUQDU-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.61
Rot. Bonds4

About N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide

N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide (PubChem CID 144621016) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide
PubChem CID144621016
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC NameN-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide
SMILESCNc1cc(NC(=O)c2ccc(N3CCNS3)cc2)ccc1Cl
InChIInChI=1S/C16H17ClN4OS/c1-18-15-10-12(4-7-14(15)17)20-16(22)11-2-5-13(6-3-11)21-9-8-19-23-21/h2-7,10,18-19H,8-9H2,1H3,(H,20,22)
InChIKeyLSZLCSUNPOUQDU-UHFFFAOYSA-N
XLogP3.61
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide
CID 144621480
benzaldehyde;N-[4-chloro-3-(methylamino)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzamide;(3E)-3-chloro-N-methylhexa-1,3,5-trien-2-amine;ethane;prop-1-ene
CID 144621280
N-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 143609640
3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide
CID 90130427
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
CID 144621442
N-(3-benzamido-4-chlorophenyl)-4-(1,1-dioxothiazetidin-2-yl)-2-methylbenzamide
CID 90129924
N-(3,5-dichloro-4-fluorophenyl)-4-(methylamino)benzamide
CID 107578422
N-(4-chloro-3-methoxyphenyl)-4-(methylamino)benzamide
CID 107623041
N-(3,4-dichlorophenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044373
2-chloro-5-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-N,N-dimethylbenzamide
CID 55675331
N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 710602
N-[3,4-bis(methylamino)phenyl]-4-(dimethylamino)benzamide
CID 123507745

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide (CID 144621016) is N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide is CNc1cc(NC(=O)c2ccc(N3CCNS3)cc2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide?
The InChIKey is LSZLCSUNPOUQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c1-18-15-10-12(4-7-14(15)17)20-16(22)11-2-5-13(6-3-11)21-9-8-19-23-21/h2-7,10,18-19H,8-9H2,1H3,(H,20,22).
What are the key properties of N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide?
N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide has a molecular weight of 348.86 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide is sourced from PubChem (CID 144621016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).