1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea

C34H29Cl2N7OS — CID 25175148

IUPAC1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea
SMILESO=C(Nc1nc(-c2ccc(-n3ccnn3)cc2)c(Cl)s1)N(CCc1ccc(Cl)cn1)CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29Cl2N7OS/c35-27-13-14-28(37-23-27)17-20-42(21-18-30(24-7-3-1-4-8-24)25-9-5-2-6-10-25)34(44)40-33-39-31(32(36)45-33)26-11-15-29(16-12-26)43-22-19-38-41-43/h1-16,19,22-23,30H,17-18,20-21H2,(H,39,40,44)
InChIKeyAOKNTQVNBDYBGY-UHFFFAOYSA-N
MW654.63 g/mol
LogP8.39
Rot. Bonds11

About 1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea

1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea (PubChem CID 25175148) has the molecular formula C34H29Cl2N7OS and a molecular weight of 654.63 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea.

Molecular Properties

Compound Name1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea
PubChem CID25175148
Molecular FormulaC34H29Cl2N7OS
Molecular Weight654.63 g/mol
Exact Mass653.15
IUPAC Name1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea
SMILESO=C(Nc1nc(-c2ccc(-n3ccnn3)cc2)c(Cl)s1)N(CCc1ccc(Cl)cn1)CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29Cl2N7OS/c35-27-13-14-28(37-23-27)17-20-42(21-18-30(24-7-3-1-4-8-24)25-9-5-2-6-10-25)34(44)40-33-39-31(32(36)45-33)26-11-15-29(16-12-26)43-22-19-38-41-43/h1-16,19,22-23,30H,17-18,20-21H2,(H,39,40,44)
InChIKeyAOKNTQVNBDYBGY-UHFFFAOYSA-N
XLogP8.39
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.63
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride
CID 87613265
2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole
CID 89242914
3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea
CID 24852755
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
3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea
CID 25175311
1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea
CID 25174982
3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
CID 59499316
3-(5-cyano-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 72725272
5-[[3,3-diphenylpropyl(2-pyrimidin-2-ylethyl)carbamoyl]amino]-3-[4-[(sulfinatoamino)methyl]phenyl]-1,2,4-thiadiazole
CID 68960629
3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 11955189
3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea
CID 24851944
3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea
CID 24852534

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea?
The IUPAC name of 1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea (CID 25175148) is 1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea.
What is the SMILES notation for 1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea?
The canonical SMILES for 1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea is O=C(Nc1nc(-c2ccc(-n3ccnn3)cc2)c(Cl)s1)N(CCc1ccc(Cl)cn1)CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea?
The InChIKey is AOKNTQVNBDYBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N7OS/c35-27-13-14-28(37-23-27)17-20-42(21-18-30(24-7-3-1-4-8-24)25-9-5-2-6-10-25)34(44)40-33-39-31(32(36)45-33)26-11-15-29(16-12-26)43-22-19-38-41-43/h1-16,19,22-23,30H,17-18,20-21H2,(H,39,40,44).
What are the key properties of 1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea?
1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea has a molecular weight of 654.63 g/mol, XLogP of 8.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea is sourced from PubChem (CID 25175148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).