5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane

About 5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane

5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane (PubChem CID 158067423) has the molecular formula C29H31N7OS2 and a molecular weight of 557.75 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane.

Molecular Properties

Compound Name	5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane
PubChem CID	158067423
Molecular Formula	C29H31N7OS2
Molecular Weight	557.75 g/mol
Exact Mass	557.20
IUPAC Name	5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane
SMILES	Cc1cccc(-n2nc(C(=O)Nc3ccc(N4CC[C@H](N(C)C)C4)cc3)cc2-c2ccc3ncsc3c2)n1.S
InChI	InChI=1S/C29H29N7OS.H2S/c1-19-5-4-6-28(31-19)36-26(20-7-12-24-27(15-20)38-18-30-24)16-25(33-36)29(37)32-21-8-10-22(11-9-21)35-14-13-23(17-35)34(2)3;/h4-12,15-16,18,23H,13-14,17H2,1-3H3,(H,32,37);1H2/t23-;/m0./s1
InChIKey	FLKDETOFIAVSQM-BQAIUKQQSA-N
XLogP	5.36
TPSA	79.18 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.75
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane?

The IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane (CID 158067423) is 5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane.

What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane?

The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane is Cc1cccc(-n2nc(C(=O)Nc3ccc(N4CC[C@H](N(C)C)C4)cc3)cc2-c2ccc3ncsc3c2)n1.S.

What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane?

The InChIKey is FLKDETOFIAVSQM-BQAIUKQQSA-N. The full InChI is InChI=1S/C29H29N7OS.H2S/c1-19-5-4-6-28(31-19)36-26(20-7-12-24-27(15-20)38-18-30-24)16-25(33-36)29(37)32-21-8-10-22(11-9-21)35-14-13-23(17-35)34(2)3;/h4-12,15-16,18,23H,13-14,17H2,1-3H3,(H,32,37);1H2/t23-;/m0./s1.

What are the key properties of 5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane?

5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane has a molecular weight of 557.75 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-6-yl)-N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide;sulfane is sourced from PubChem (CID 158067423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).