N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine

C19H34N6S — CID 162382930

IUPACN-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine
SMILESC=C(C(C)C)N1CCN([C@@H](C)c2csc(NCC3CCCN3N)n2)CC1
InChIInChI=1S/C19H34N6S/c1-14(2)15(3)23-8-10-24(11-9-23)16(4)18-13-26-19(22-18)21-12-17-6-5-7-25(17)20/h13-14,16-17H,3,5-12,20H2,1-2,4H3,(H,21,22)/t16-,17?/m0/s1
InChIKeyQAMGDSRRNXNQLQ-BHWOMJMDSA-N
MW378.59 g/mol
LogP2.74
Rot. Bonds7

About N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine

N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine (PubChem CID 162382930) has the molecular formula C19H34N6S and a molecular weight of 378.59 g/mol. Its IUPAC name is N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine
PubChem CID162382930
Molecular FormulaC19H34N6S
Molecular Weight378.59 g/mol
Exact Mass378.26
IUPAC NameN-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine
SMILESC=C(C(C)C)N1CCN([C@@H](C)c2csc(NCC3CCCN3N)n2)CC1
InChIInChI=1S/C19H34N6S/c1-14(2)15(3)23-8-10-24(11-9-23)16(4)18-13-26-19(22-18)21-12-17-6-5-7-25(17)20/h13-14,16-17H,3,5-12,20H2,1-2,4H3,(H,21,22)/t16-,17?/m0/s1
InChIKeyQAMGDSRRNXNQLQ-BHWOMJMDSA-N
XLogP2.74
TPSA60.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine (CID 162382930) is N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine is C=C(C(C)C)N1CCN([C@@H](C)c2csc(NCC3CCCN3N)n2)CC1.
What is the InChIKey of N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine?
The InChIKey is QAMGDSRRNXNQLQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H34N6S/c1-14(2)15(3)23-8-10-24(11-9-23)16(4)18-13-26-19(22-18)21-12-17-6-5-7-25(17)20/h13-14,16-17H,3,5-12,20H2,1-2,4H3,(H,21,22)/t16-,17?/m0/s1.
What are the key properties of N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine?
N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine has a molecular weight of 378.59 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminopyrrolidin-2-yl)methyl]-4-[(1S)-1-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 162382930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).