N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

C29H34FN5O4S — CID 163809407

IUPACN-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCO[C@]1(C)CCN(c2nc(C(=O)Nc3ccc(CN4CCOc5ccccc54)cc3C(=O)NCCCF)cs2)C1
InChIInChI=1S/C29H34FN5O4S/c1-29(38-2)10-13-35(19-29)28-33-23(18-40-28)27(37)32-22-9-8-20(16-21(22)26(36)31-12-5-11-30)17-34-14-15-39-25-7-4-3-6-24(25)34/h3-4,6-9,16,18H,5,10-15,17,19H2,1-2H3,(H,31,36)(H,32,37)/t29-/m1/s1
InChIKeyNLXRKSPOEYNBMB-GDLZYMKVSA-N
MW567.69 g/mol
LogP4.50
Rot. Bonds10

About N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 163809407) has the molecular formula C29H34FN5O4S and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID163809407
Molecular FormulaC29H34FN5O4S
Molecular Weight567.69 g/mol
Exact Mass567.23
IUPAC NameN-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESCO[C@]1(C)CCN(c2nc(C(=O)Nc3ccc(CN4CCOc5ccccc54)cc3C(=O)NCCCF)cs2)C1
InChIInChI=1S/C29H34FN5O4S/c1-29(38-2)10-13-35(19-29)28-33-23(18-40-28)27(37)32-22-9-8-20(16-21(22)26(36)31-12-5-11-30)17-34-14-15-39-25-7-4-3-6-24(25)34/h3-4,6-9,16,18H,5,10-15,17,19H2,1-2H3,(H,31,36)(H,32,37)/t29-/m1/s1
InChIKeyNLXRKSPOEYNBMB-GDLZYMKVSA-N
XLogP4.50
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide (CID 163809407) is N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is CO[C@]1(C)CCN(c2nc(C(=O)Nc3ccc(CN4CCOc5ccccc54)cc3C(=O)NCCCF)cs2)C1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is NLXRKSPOEYNBMB-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H34FN5O4S/c1-29(38-2)10-13-35(19-29)28-33-23(18-40-28)27(37)32-22-9-8-20(16-21(22)26(36)31-12-5-11-30)17-34-14-15-39-25-7-4-3-6-24(25)34/h3-4,6-9,16,18H,5,10-15,17,19H2,1-2H3,(H,31,36)(H,32,37)/t29-/m1/s1.
What are the key properties of N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide?
N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3R)-3-methoxy-3-methylpyrrolidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163809407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).