4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide

C14H21N5OS — CID 106215809

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide
SMILESC#CCCCCNC(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C14H21N5OS/c1-2-3-4-5-7-17-13(20)11-12(16)18-14(21-11)19-8-6-10(15)9-19/h1,10H,3-9,15-16H2,(H,17,20)
InChIKeyZYTZZXZJNYZKGI-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.80
Rot. Bonds6

About 4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide

4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide (PubChem CID 106215809) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide
PubChem CID106215809
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide
SMILESC#CCCCCNC(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C14H21N5OS/c1-2-3-4-5-7-17-13(20)11-12(16)18-14(21-11)19-8-6-10(15)9-19/h1,10H,3-9,15-16H2,(H,17,20)
InChIKeyZYTZZXZJNYZKGI-UHFFFAOYSA-N
XLogP0.80
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide
CID 116673068
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669705
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-propan-2-yloxyethyl)-1,3-thiazole-5-carboxamide
CID 116673365
4-amino-2-(3-aminopyrrolidin-1-yl)-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116674057
4-amino-2-(4-aminopiperidin-1-yl)-N-[3-(methylamino)propyl]-1,3-thiazole-5-carboxamide
CID 116662970
4-amino-N-(2-aminoethyl)-2-(4-aminopiperidin-1-yl)-1,3-thiazole-5-carboxamide
CID 116662899
4-amino-2-(4-aminopiperidin-1-yl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
CID 116667610
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(1,3-thiazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
CID 116673785
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-ethoxypropyl)-1,3-thiazole-5-carboxamide
CID 116672973
4-amino-2-(3-aminopiperidin-1-yl)-N-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669721
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide
CID 116666789
4-amino-N-(5-amino-5-oxopentyl)-2-pyrrolidin-1-yl-1,3-thiazole-5-carboxamide
CID 106242065

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide (CID 106215809) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide is C#CCCCCNC(=O)c1sc(N2CCC(N)C2)nc1N.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZYTZZXZJNYZKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-2-3-4-5-7-17-13(20)11-12(16)18-14(21-11)19-8-6-10(15)9-19/h1,10H,3-9,15-16H2,(H,17,20).
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-hex-5-ynyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 106215809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).