N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

C20H24ClFN4O3S — CID 89134020

IUPACN-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCO[C@H]1CCN(c2nc(C(=O)Nc3ccc(CCl)cc3C(=O)NCCCF)cs2)C1
InChIInChI=1S/C20H24ClFN4O3S/c1-29-14-5-8-26(11-14)20-25-17(12-30-20)19(28)24-16-4-3-13(10-21)9-15(16)18(27)23-7-2-6-22/h3-4,9,12,14H,2,5-8,10-11H2,1H3,(H,23,27)(H,24,28)/t14-/m0/s1
InChIKeyXVVDNFIDSFOULR-AWEZNQCLSA-N
MW454.96 g/mol
LogP3.45
Rot. Bonds9

About N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 89134020) has the molecular formula C20H24ClFN4O3S and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID89134020
Molecular FormulaC20H24ClFN4O3S
Molecular Weight454.96 g/mol
Exact Mass454.12
IUPAC NameN-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCO[C@H]1CCN(c2nc(C(=O)Nc3ccc(CCl)cc3C(=O)NCCCF)cs2)C1
InChIInChI=1S/C20H24ClFN4O3S/c1-29-14-5-8-26(11-14)20-25-17(12-30-20)19(28)24-16-4-3-13(10-21)9-15(16)18(27)23-7-2-6-22/h3-4,9,12,14H,2,5-8,10-11H2,1H3,(H,23,27)(H,24,28)/t14-/m0/s1
InChIKeyXVVDNFIDSFOULR-AWEZNQCLSA-N
XLogP3.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (CID 89134020) is N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is CO[C@H]1CCN(c2nc(C(=O)Nc3ccc(CCl)cc3C(=O)NCCCF)cs2)C1.
What is the InChIKey of N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is XVVDNFIDSFOULR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24ClFN4O3S/c1-29-14-5-8-26(11-14)20-25-17(12-30-20)19(28)24-16-4-3-13(10-21)9-15(16)18(27)23-7-2-6-22/h3-4,9,12,14H,2,5-8,10-11H2,1H3,(H,23,27)(H,24,28)/t14-/m0/s1.
What are the key properties of N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89134020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).