1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea

C22H17ClFN5OS — CID 90313764

IUPAC1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea
SMILESCc1nc(-c2ccnc(N)c2)c(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2F)s1
InChIInChI=1S/C22H17ClFN5OS/c1-12-27-20(13-9-10-26-18(25)11-13)21(31-12)16-3-2-4-17(19(16)24)29-22(30)28-15-7-5-14(23)6-8-15/h2-11H,1H3,(H2,25,26)(H2,28,29,30)
InChIKeyNQYFVWDTYKXPDG-UHFFFAOYSA-N
MW453.93 g/mol
LogP6.20
Rot. Bonds4

About 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea

1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea (PubChem CID 90313764) has the molecular formula C22H17ClFN5OS and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea
PubChem CID90313764
Molecular FormulaC22H17ClFN5OS
Molecular Weight453.93 g/mol
Exact Mass453.08
IUPAC Name1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea
SMILESCc1nc(-c2ccnc(N)c2)c(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2F)s1
InChIInChI=1S/C22H17ClFN5OS/c1-12-27-20(13-9-10-26-18(25)11-13)21(31-12)16-3-2-4-17(19(16)24)29-22(30)28-15-7-5-14(23)6-8-15/h2-11H,1H3,(H2,25,26)(H2,28,29,30)
InChIKeyNQYFVWDTYKXPDG-UHFFFAOYSA-N
XLogP6.20
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea (CID 90313764) is 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea is Cc1nc(-c2ccnc(N)c2)c(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2F)s1.
What is the InChIKey of 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea?
The InChIKey is NQYFVWDTYKXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5OS/c1-12-27-20(13-9-10-26-18(25)11-13)21(31-12)16-3-2-4-17(19(16)24)29-22(30)28-15-7-5-14(23)6-8-15/h2-11H,1H3,(H2,25,26)(H2,28,29,30).
What are the key properties of 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea?
1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea has a molecular weight of 453.93 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 90313764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).