N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

C20H13ClFN5OS — CID 11604285

IUPACN-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2cccc(Cl)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H13ClFN5OS/c21-15-3-1-2-14(18(15)22)16-10-29-20(26-16)27-19(28)12-4-6-13(7-5-12)25-17-8-9-23-11-24-17/h1-11H,(H,23,24,25)(H,26,27,28)
InChIKeyDXHUOOMKFAEHNI-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.39
Rot. Bonds5

About N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11604285) has the molecular formula C20H13ClFN5OS and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11604285
Molecular FormulaC20H13ClFN5OS
Molecular Weight425.88 g/mol
Exact Mass425.05
IUPAC NameN-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2cccc(Cl)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H13ClFN5OS/c21-15-3-1-2-14(18(15)22)16-10-29-20(26-16)27-19(28)12-4-6-13(7-5-12)25-17-8-9-23-11-24-17/h1-11H,(H,23,24,25)(H,26,27,28)
InChIKeyDXHUOOMKFAEHNI-UHFFFAOYSA-N
XLogP5.39
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11604285) is N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2cccc(Cl)c2F)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is DXHUOOMKFAEHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5OS/c21-15-3-1-2-14(18(15)22)16-10-29-20(26-16)27-19(28)12-4-6-13(7-5-12)25-17-8-9-23-11-24-17/h1-11H,(H,23,24,25)(H,26,27,28).
What are the key properties of N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 425.88 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-2-fluorophenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11604285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).