(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide

C17H18N4O3S — CID 6722946

IUPAC(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)NC1=NCCS1
InChIInChI=1S/C17H18N4O3S/c22-10-14(16(24)21-17-18-7-8-25-17)20-15(23)6-5-11-9-19-13-4-2-1-3-12(11)13/h1-6,9,14,19,22H,7-8,10H2,(H,20,23)(H,18,21,24)/t14-/m0/s1
InChIKeyXFSDKDTZUXSXRA-AWEZNQCLSA-N
MW358.42 g/mol
LogP0.88
Rot. Bonds5

About (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide

(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide (PubChem CID 6722946) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
PubChem CID6722946
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)NC1=NCCS1
InChIInChI=1S/C17H18N4O3S/c22-10-14(16(24)21-17-18-7-8-25-17)20-15(23)6-5-11-9-19-13-4-2-1-3-12(11)13/h1-6,9,14,19,22H,7-8,10H2,(H,20,23)(H,18,21,24)/t14-/m0/s1
InChIKeyXFSDKDTZUXSXRA-AWEZNQCLSA-N
XLogP0.88
TPSA106.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-cyclohexyl-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide
CID 6722942
(2S)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]-N-(1,2,4-triazol-4-yl)propanamide
CID 6722936
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
CID 6724736
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(1H-indol-3-yl)acetamide
CID 2117354
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 6723976
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)prop-2-enamide
CID 6722930
N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 73338847
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 73338848
(E)-N-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-enamide
CID 16878167
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide?
The IUPAC name of (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide (CID 6722946) is (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide.
What is the SMILES notation for (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide?
The canonical SMILES for (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide is O=C(C=Cc1c[nH]c2ccccc12)N[C@@H](CO)C(=O)NC1=NCCS1.
What is the InChIKey of (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide?
The InChIKey is XFSDKDTZUXSXRA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-10-14(16(24)21-17-18-7-8-25-17)20-15(23)6-5-11-9-19-13-4-2-1-3-12(11)13/h1-6,9,14,19,22H,7-8,10H2,(H,20,23)(H,18,21,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide?
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide has a molecular weight of 358.42 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-hydroxy-2-[3-(1H-indol-3-yl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 6722946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).