3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea

C33H39ClN6O3S2 — CID 24852753

IUPAC3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea
SMILESCS(=O)(=O)Nc1ccc(-c2nc(NC(=O)N(CCN[C@@H]3CCCNC3)CCC(c3ccccc3)c3ccccc3)sc2Cl)cc1
InChIInChI=1S/C33H39ClN6O3S2/c1-45(42,43)39-27-16-14-26(15-17-27)30-31(34)44-32(37-30)38-33(41)40(22-20-36-28-13-8-19-35-23-28)21-18-29(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-12,14-17,28-29,35-36,39H,8,13,18-23H2,1H3,(H,37,38,41)/t28-/m1/s1
InChIKeyLYWCSSOXFWGHAA-MUUNZHRXSA-N
MW667.30 g/mol
LogP6.23
Rot. Bonds13

About 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea

3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea (PubChem CID 24852753) has the molecular formula C33H39ClN6O3S2 and a molecular weight of 667.30 g/mol. Its IUPAC name is 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea
PubChem CID24852753
Molecular FormulaC33H39ClN6O3S2
Molecular Weight667.30 g/mol
Exact Mass666.22
IUPAC Name3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea
SMILESCS(=O)(=O)Nc1ccc(-c2nc(NC(=O)N(CCN[C@@H]3CCCNC3)CCC(c3ccccc3)c3ccccc3)sc2Cl)cc1
InChIInChI=1S/C33H39ClN6O3S2/c1-45(42,43)39-27-16-14-26(15-17-27)30-31(34)44-32(37-30)38-33(41)40(22-20-36-28-13-8-19-35-23-28)21-18-29(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-12,14-17,28-29,35-36,39H,8,13,18-23H2,1H3,(H,37,38,41)/t28-/m1/s1
InChIKeyLYWCSSOXFWGHAA-MUUNZHRXSA-N
XLogP6.23
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.30
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea?
The IUPAC name of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea (CID 24852753) is 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea?
The canonical SMILES for 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea is CS(=O)(=O)Nc1ccc(-c2nc(NC(=O)N(CCN[C@@H]3CCCNC3)CCC(c3ccccc3)c3ccccc3)sc2Cl)cc1.
What is the InChIKey of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea?
The InChIKey is LYWCSSOXFWGHAA-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H39ClN6O3S2/c1-45(42,43)39-27-16-14-26(15-17-27)30-31(34)44-32(37-30)38-33(41)40(22-20-36-28-13-8-19-35-23-28)21-18-29(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-12,14-17,28-29,35-36,39H,8,13,18-23H2,1H3,(H,37,38,41)/t28-/m1/s1.
What are the key properties of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea?
3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea has a molecular weight of 667.30 g/mol, XLogP of 6.23, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 24852753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).