tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate

C23H28N4O4S — CID 174574120

IUPACtert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)C(=O)Nc1nc(-c2ccc(C(=O)NC3CC3)cc2)cs1
InChIInChI=1S/C23H28N4O4S/c1-5-16(18(24)21(30)31-23(2,3)4)20(29)27-22-26-17(12-32-22)13-6-8-14(9-7-13)19(28)25-15-10-11-15/h6-9,12,15-16,24H,5,10-11H2,1-4H3,(H,25,28)(H,26,27,29)/b24-18-/t16-/m0/s1
InChIKeyKIFIHTFPHSPURZ-YKTMHCBJSA-N
MW456.57 g/mol
LogP4.03
Rot. Bonds8

About tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate

tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate (PubChem CID 174574120) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
PubChem CID174574120
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Nametert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)C(=O)Nc1nc(-c2ccc(C(=O)NC3CC3)cc2)cs1
InChIInChI=1S/C23H28N4O4S/c1-5-16(18(24)21(30)31-23(2,3)4)20(29)27-22-26-17(12-32-22)13-6-8-14(9-7-13)19(28)25-15-10-11-15/h6-9,12,15-16,24H,5,10-11H2,1-4H3,(H,25,28)(H,26,27,29)/b24-18-/t16-/m0/s1
InChIKeyKIFIHTFPHSPURZ-YKTMHCBJSA-N
XLogP4.03
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
CID 174574020
benzyl (3S)-3-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate
CID 174559342
trans-(1R,2R)-2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 87484684
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate
CID 86621877
N-cyclopentyl-4-(2-ethyl-1,3-thiazol-4-yl)benzamide
CID 53037643
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyethoxy)propanamide
CID 86949975
2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 59140914
2-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 896069
(2S)-1-[(2R)-2-amino-2-phenylacetyl]-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-4-methoxypyrrolidine-2-carboxamide
CID 87495420
4-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19173152

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
The IUPAC name of tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate (CID 174574120) is tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate is [H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)C(=O)Nc1nc(-c2ccc(C(=O)NC3CC3)cc2)cs1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
The InChIKey is KIFIHTFPHSPURZ-YKTMHCBJSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-5-16(18(24)21(30)31-23(2,3)4)20(29)27-22-26-17(12-32-22)13-6-8-14(9-7-13)19(28)25-15-10-11-15/h6-9,12,15-16,24H,5,10-11H2,1-4H3,(H,25,28)(H,26,27,29)/b24-18-/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate?
tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate has a molecular weight of 456.57 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-iminopentanoate is sourced from PubChem (CID 174574120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).