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

C12H21N5OS — CID 116665159

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

[3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone (PubChem CID 116665159) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone.

Molecular Properties

• Compound Name: [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone
• PubChem CID: 116665159
• Molecular Formula: C12H21N5OS
• Molecular Weight: 283.40 g/mol
• Exact Mass: 283.15
• IUPAC Name: [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone
• SMILES: CC(C)Nc1nc(N)c(C(=O)N2CCC(CN)C2)s1
• InChI: InChI=1S/C12H21N5OS/c1-7(2)15-12-16-10(14)9(19-12)11(18)17-4-3-8(5-13)6-17/h7-8H,3-6,13-14H2,1-2H3,(H,15,16)
• InChIKey: XRPSXEIQMGIQCD-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 97.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.40
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone?

The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone (CID 116665159) is [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone.

What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone?

The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone is CC(C)Nc1nc(N)c(C(=O)N2CCC(CN)C2)s1.

What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone?

The InChIKey is XRPSXEIQMGIQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-7(2)15-12-16-10(14)9(19-12)11(18)17-4-3-8(5-13)6-17/h7-8H,3-6,13-14H2,1-2H3,(H,15,16).

What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone?

[3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone has a molecular weight of 283.40 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethyl)pyrrolidin-1-yl]-[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 116665159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).