N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide

C20H17ClN4O2S — CID 144619933

IUPACN-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCOC1CC=C(Cl)C=C1c1ncc(-c2ccc(NC(=O)c3cscn3)cc2)[nH]1
InChIInChI=1S/C20H17ClN4O2S/c1-27-18-7-4-13(21)8-15(18)19-22-9-16(25-19)12-2-5-14(6-3-12)24-20(26)17-10-28-11-23-17/h2-6,8-11,18H,7H2,1H3,(H,22,25)(H,24,26)
InChIKeyMFPWRGFAXRTYFV-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.71
Rot. Bonds5

About N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide

N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 144619933) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID144619933
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCOC1CC=C(Cl)C=C1c1ncc(-c2ccc(NC(=O)c3cscn3)cc2)[nH]1
InChIInChI=1S/C20H17ClN4O2S/c1-27-18-7-4-13(21)8-15(18)19-22-9-16(25-19)12-2-5-14(6-3-12)24-20(26)17-10-28-11-23-17/h2-6,8-11,18H,7H2,1H3,(H,22,25)(H,24,26)
InChIKeyMFPWRGFAXRTYFV-UHFFFAOYSA-N
XLogP4.71
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide (CID 144619933) is N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide is COC1CC=C(Cl)C=C1c1ncc(-c2ccc(NC(=O)c3cscn3)cc2)[nH]1.
What is the InChIKey of N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MFPWRGFAXRTYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-27-18-7-4-13(21)8-15(18)19-22-9-16(25-19)12-2-5-14(6-3-12)24-20(26)17-10-28-11-23-17/h2-6,8-11,18H,7H2,1H3,(H,22,25)(H,24,26).
What are the key properties of N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide?
N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 144619933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).