4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide

C12H21N5O3S — CID 116666789

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide
SMILESCOCC(O)CNC(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C12H21N5O3S/c1-20-6-8(18)4-15-11(19)9-10(14)16-12(21-9)17-3-2-7(13)5-17/h7-8,18H,2-6,13-14H2,1H3,(H,15,19)
InChIKeyBXYJWOHYSRHRMX-UHFFFAOYSA-N
MW315.40 g/mol
LogP-1.00
Rot. Bonds6

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

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide (PubChem CID 116666789) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide
PubChem CID116666789
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide
SMILESCOCC(O)CNC(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C12H21N5O3S/c1-20-6-8(18)4-15-11(19)9-10(14)16-12(21-9)17-3-2-7(13)5-17/h7-8,18H,2-6,13-14H2,1H3,(H,15,19)
InChIKeyBXYJWOHYSRHRMX-UHFFFAOYSA-N
XLogP-1.00
TPSA126.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-ethoxypropyl)-1,3-thiazole-5-carboxamide
CID 116672973
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-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669705
4-amino-2-(4-aminopiperidin-1-yl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
CID 116667610
4-amino-2-(4-aminopiperidin-1-yl)-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 116667664
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-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116674057
4-amino-2-(4-aminopiperidin-1-yl)-N-(2-methylbutyl)-1,3-thiazole-5-carboxamide
CID 116665544
4-amino-2-(cyclopropylamino)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide
CID 116666800
4-amino-2-(3-aminopiperidin-1-yl)-N-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669721
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 116673716
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 116670754

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide (CID 116666789) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide is COCC(O)CNC(=O)c1sc(N2CCC(N)C2)nc1N.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is BXYJWOHYSRHRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-20-6-8(18)4-15-11(19)9-10(14)16-12(21-9)17-3-2-7(13)5-17/h7-8,18H,2-6,13-14H2,1H3,(H,15,19).
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 315.40 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2-hydroxy-3-methoxypropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116666789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).