N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

C30H27F2N5O3S — CID 164787878

IUPACN-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccccc1OC(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIInChI=1S/C30H27F2N5O3S/c31-30(32)40-25-11-4-3-9-22(25)28(38)34-14-6-5-10-23(37-29(39)26-17-33-18-41-26)27-35-16-24(36-27)21-13-12-19-7-1-2-8-20(19)15-21/h1-4,7-9,11-13,15-18,23,30H,5-6,10,14H2,(H,34,38)(H,35,36)(H,37,39)/t23-/m0/s1
InChIKeyHTIBKSQDTMCAOP-QHCPKHFHSA-N
MW575.64 g/mol
LogP6.36
Rot. Bonds12

About N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 164787878) has the molecular formula C30H27F2N5O3S and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
PubChem CID164787878
Molecular FormulaC30H27F2N5O3S
Molecular Weight575.64 g/mol
Exact Mass575.18
IUPAC NameN-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESO=C(N[C@@H](CCCCNC(=O)c1ccccc1OC(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIInChI=1S/C30H27F2N5O3S/c31-30(32)40-25-11-4-3-9-22(25)28(38)34-14-6-5-10-23(37-29(39)26-17-33-18-41-26)27-35-16-24(36-27)21-13-12-19-7-1-2-8-20(19)15-21/h1-4,7-9,11-13,15-18,23,30H,5-6,10,14H2,(H,34,38)(H,35,36)(H,37,39)/t23-/m0/s1
InChIKeyHTIBKSQDTMCAOP-QHCPKHFHSA-N
XLogP6.36
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (CID 164787878) is N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is O=C(N[C@@H](CCCCNC(=O)c1ccccc1OC(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1.
What is the InChIKey of N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The InChIKey is HTIBKSQDTMCAOP-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27F2N5O3S/c31-30(32)40-25-11-4-3-9-22(25)28(38)34-14-6-5-10-23(37-29(39)26-17-33-18-41-26)27-35-16-24(36-27)21-13-12-19-7-1-2-8-20(19)15-21/h1-4,7-9,11-13,15-18,23,30H,5-6,10,14H2,(H,34,38)(H,35,36)(H,37,39)/t23-/m0/s1.
What are the key properties of N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 575.64 g/mol, XLogP of 6.36, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-[[2-(difluoromethoxy)benzoyl]amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164787878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).