1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea

C21H25ClN4O4S2 — CID 26858237

IUPAC1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1
InChIInChI=1S/C21H25ClN4O4S2/c1-30-16-7-5-15(6-8-16)14-23-21(31)25-24-20(27)18-13-17(9-10-19(18)22)32(28,29)26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,24,27)(H2,23,25,31)
InChIKeyPTFLXBDMRYPOPH-UHFFFAOYSA-N
MW497.04 g/mol
LogP2.83
Rot. Bonds6

About 1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 26858237) has the molecular formula C21H25ClN4O4S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID26858237
Molecular FormulaC21H25ClN4O4S2
Molecular Weight497.04 g/mol
Exact Mass496.10
IUPAC Name1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1
InChIInChI=1S/C21H25ClN4O4S2/c1-30-16-7-5-15(6-8-16)14-23-21(31)25-24-20(27)18-13-17(9-10-19(18)22)32(28,29)26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,24,27)(H2,23,25,31)
InChIKeyPTFLXBDMRYPOPH-UHFFFAOYSA-N
XLogP2.83
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 41311671
5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767784
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
2-chloro-N-[(4-methylsulfanylphenyl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387438
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1250198
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9304586
4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46763173
2-chloro-N'-[2-(4-chlorophenyl)acetyl]-5-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 55348670
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599269
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 28591138

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 26858237) is 1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1.
What is the InChIKey of 1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is PTFLXBDMRYPOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S2/c1-30-16-7-5-15(6-8-16)14-23-21(31)25-24-20(27)18-13-17(9-10-19(18)22)32(28,29)26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,24,27)(H2,23,25,31).
What are the key properties of 1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 497.04 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 26858237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).