1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea

C21H35N5O3S2 — CID 11190598

IUPAC1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea
SMILESCN1CCN(S(=O)(=O)c2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)CC1
InChIInChI=1S/C21H35N5O3S2/c1-24-12-14-25(15-13-24)31(28,29)19-16-22-20(30-19)23-21(27)26(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h16-18H,2-15H2,1H3,(H,22,23,27)
InChIKeyKDKDXNAQFQNPGU-UHFFFAOYSA-N
MW469.68 g/mol
LogP3.58
Rot. Bonds5

About 1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea

1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea (PubChem CID 11190598) has the molecular formula C21H35N5O3S2 and a molecular weight of 469.68 g/mol. Its IUPAC name is 1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea
PubChem CID11190598
Molecular FormulaC21H35N5O3S2
Molecular Weight469.68 g/mol
Exact Mass469.22
IUPAC Name1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea
SMILESCN1CCN(S(=O)(=O)c2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)CC1
InChIInChI=1S/C21H35N5O3S2/c1-24-12-14-25(15-13-24)31(28,29)19-16-22-20(30-19)23-21(27)26(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h16-18H,2-15H2,1H3,(H,22,23,27)
InChIKeyKDKDXNAQFQNPGU-UHFFFAOYSA-N
XLogP3.58
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.68
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea (CID 11190598) is 1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea is CN1CCN(S(=O)(=O)c2cnc(NC(=O)N(C3CCCCC3)C3CCCCC3)s2)CC1.
What is the InChIKey of 1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea?
The InChIKey is KDKDXNAQFQNPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3S2/c1-24-12-14-25(15-13-24)31(28,29)19-16-22-20(30-19)23-21(27)26(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h16-18H,2-15H2,1H3,(H,22,23,27).
What are the key properties of 1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea?
1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea has a molecular weight of 469.68 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-3-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11190598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).