[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone

C13H23N5OS — CID 116665156

IUPAC[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)CNc1nc(N)c(C(=O)N2CCC(CN)C2)s1
InChIInChI=1S/C13H23N5OS/c1-8(2)6-16-13-17-11(15)10(20-13)12(19)18-4-3-9(5-14)7-18/h8-9H,3-7,14-15H2,1-2H3,(H,16,17)
InChIKeyAYTACTCZOFEGJW-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.21
Rot. Bonds5

About [4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone

[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 116665156) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is [4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone
PubChem CID116665156
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone
SMILESCC(C)CNc1nc(N)c(C(=O)N2CCC(CN)C2)s1
InChIInChI=1S/C13H23N5OS/c1-8(2)6-16-13-17-11(15)10(20-13)12(19)18-4-3-9(5-14)7-18/h8-9H,3-7,14-15H2,1-2H3,(H,16,17)
InChIKeyAYTACTCZOFEGJW-UHFFFAOYSA-N
XLogP1.21
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone
CID 116665159
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]methanone
CID 116672146
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114802978
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504889
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-propylpyrrolidin-1-yl)methanone
CID 116672456
[4-amino-2-(2-methoxyethylamino)-1,3-thiazol-5-yl]-(3-aminopyrrolidin-1-yl)methanone
CID 116665126
4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]piperazin-2-one
CID 116668878
[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 116669484
[4-amino-2-(cyclobutylamino)-1,3-thiazol-5-yl]-(3-ethylpyrrolidin-1-yl)methanone
CID 116672448
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 116671004
4-[4-amino-2-(2-methylpropylamino)-1,3-thiazole-5-carbonyl]-1,4-diazepan-2-one
CID 116667228
4-amino-N-cyclopropyl-2-(2-methylpropylamino)-1,3-thiazole-5-carboxamide
CID 116667655

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone (CID 116665156) is [4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone is CC(C)CNc1nc(N)c(C(=O)N2CCC(CN)C2)s1.
What is the InChIKey of [4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is AYTACTCZOFEGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-8(2)6-16-13-17-11(15)10(20-13)12(19)18-4-3-9(5-14)7-18/h8-9H,3-7,14-15H2,1-2H3,(H,16,17).
What are the key properties of [4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone?
[4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 297.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(2-methylpropylamino)-1,3-thiazol-5-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 116665156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).