2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide

C24H22ClN5O4S — CID 155045118

IUPAC2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
SMILESNc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2C(=O)OC3(CCNC3)c3cc(Cl)ccc32)cs1
InChIInChI=1S/C24H22ClN5O4S/c25-15-6-7-19-16(11-15)24(8-9-27-13-24)34-23(33)30(19)21(32)17(10-14-4-2-1-3-5-14)28-20(31)18-12-35-22(26)29-18/h1-7,11-12,17,27H,8-10,13H2,(H2,26,29)(H,28,31)/t17-,24?/m0/s1
InChIKeyOFBBHAPFKDUFSD-KEJDIYNNSA-N
MW511.99 g/mol
LogP3.09
Rot. Bonds5

About 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide

2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 155045118) has the molecular formula C24H22ClN5O4S and a molecular weight of 511.99 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID155045118
Molecular FormulaC24H22ClN5O4S
Molecular Weight511.99 g/mol
Exact Mass511.11
IUPAC Name2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
SMILESNc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2C(=O)OC3(CCNC3)c3cc(Cl)ccc32)cs1
InChIInChI=1S/C24H22ClN5O4S/c25-15-6-7-19-16(11-15)24(8-9-27-13-24)34-23(33)30(19)21(32)17(10-14-4-2-1-3-5-14)28-20(31)18-12-35-22(26)29-18/h1-7,11-12,17,27H,8-10,13H2,(H2,26,29)(H,28,31)/t17-,24?/m0/s1
InChIKeyOFBBHAPFKDUFSD-KEJDIYNNSA-N
XLogP3.09
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

3-[[[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 118472215
1-[(2S)-2-[1-(3-amino-1H-indazol-6-yl)ethylamino]-3-phenylpropanoyl]-6-chlorospiro[3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 118472367
2-amino-N-(1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 63010937
methyl 5-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3-fluorothiophene-2-carboxylate
CID 118472432
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366724
[4-[[(2S)-1-[(4R)-6-cyclopropyl-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamic acid
CID 118469899
[6-[[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-pyridinyl]-methylcarbamic acid
CID 155044942
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 126568052
2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetic acid
CID 62787046
methyl N-[5-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophen-2-yl]carbamate
CID 123548622

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide (CID 155045118) is 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide is Nc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2C(=O)OC3(CCNC3)c3cc(Cl)ccc32)cs1.
What is the InChIKey of 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is OFBBHAPFKDUFSD-KEJDIYNNSA-N. The full InChI is InChI=1S/C24H22ClN5O4S/c25-15-6-7-19-16(11-15)24(8-9-27-13-24)34-23(33)30(19)21(32)17(10-14-4-2-1-3-5-14)28-20(31)18-12-35-22(26)29-18/h1-7,11-12,17,27H,8-10,13H2,(H2,26,29)(H,28,31)/t17-,24?/m0/s1.
What are the key properties of 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 511.99 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-1-(6-chloro-2-oxospiro[3,1-benzoxazine-4,3'-pyrrolidine]-1-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155045118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).