N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

C16H21N7OS2 — CID 172890246

About N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide (PubChem CID 172890246) has the molecular formula C16H21N7OS2 and a molecular weight of 391.53 g/mol. Its IUPAC name is N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• PubChem CID: 172890246
• Molecular Formula: C16H21N7OS2
• Molecular Weight: 391.53 g/mol
• Exact Mass: 391.12
• IUPAC Name: N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• SMILES: CN(C)Cc1nc(CSCCNC(=O)c2[nH]ncc2-c2cn[nH]c2)cs1
• InChI: InChI=1S/C16H21N7OS2/c1-23(2)8-14-21-12(10-26-14)9-25-4-3-17-16(24)15-13(7-20-22-15)11-5-18-19-6-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,24)(H,18,19)(H,20,22)
• InChIKey: FXXYPHPEIZHHJN-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 102.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.53
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide (CID 172890246) is N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide is CN(C)Cc1nc(CSCCNC(=O)c2[nH]ncc2-c2cn[nH]c2)cs1.

What is the InChIKey of N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide?

The InChIKey is FXXYPHPEIZHHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7OS2/c1-23(2)8-14-21-12(10-26-14)9-25-4-3-17-16(24)15-13(7-20-22-15)11-5-18-19-6-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,24)(H,18,19)(H,20,22).

What are the key properties of N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide?

N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 391.53 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 172890246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).