N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide

C26H27ClN4O2 — CID 167000422

IUPACN-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide
SMILESCN(C)c1ccc2cc(C(=O)N[C@@H](CCCN)c3ncc(-c4ccc(Cl)cc4)o3)ccc2c1
InChIInChI=1S/C26H27ClN4O2/c1-31(2)22-12-9-18-14-20(6-5-19(18)15-22)25(32)30-23(4-3-13-28)26-29-16-24(33-26)17-7-10-21(27)11-8-17/h5-12,14-16,23H,3-4,13,28H2,1-2H3,(H,30,32)/t23-/m0/s1
InChIKeyMFHRKCMWJMULBZ-QHCPKHFHSA-N
MW462.98 g/mol
LogP5.42
Rot. Bonds8

About N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide

N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide (PubChem CID 167000422) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide
PubChem CID167000422
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC NameN-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide
SMILESCN(C)c1ccc2cc(C(=O)N[C@@H](CCCN)c3ncc(-c4ccc(Cl)cc4)o3)ccc2c1
InChIInChI=1S/C26H27ClN4O2/c1-31(2)22-12-9-18-14-20(6-5-19(18)15-22)25(32)30-23(4-3-13-28)26-29-16-24(33-26)17-7-10-21(27)11-8-17/h5-12,14-16,23H,3-4,13,28H2,1-2H3,(H,30,32)/t23-/m0/s1
InChIKeyMFHRKCMWJMULBZ-QHCPKHFHSA-N
XLogP5.42
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide?
The IUPAC name of N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide (CID 167000422) is N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide?
The canonical SMILES for N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide is CN(C)c1ccc2cc(C(=O)N[C@@H](CCCN)c3ncc(-c4ccc(Cl)cc4)o3)ccc2c1.
What is the InChIKey of N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide?
The InChIKey is MFHRKCMWJMULBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-31(2)22-12-9-18-14-20(6-5-19(18)15-22)25(32)30-23(4-3-13-28)26-29-16-24(33-26)17-7-10-21(27)11-8-17/h5-12,14-16,23H,3-4,13,28H2,1-2H3,(H,30,32)/t23-/m0/s1.
What are the key properties of N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide?
N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide is sourced from PubChem (CID 167000422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).