[4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

C15H19N5O4S2 — CID 146421854

IUPAC[4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESCc1cc(S(=O)(=O)N(C(=O)O)c2cscn2)ncc1N(C)[C@H]1CCNC1
InChIInChI=1S/C15H19N5O4S2/c1-10-5-14(17-7-12(10)19(2)11-3-4-16-6-11)26(23,24)20(15(21)22)13-8-25-9-18-13/h5,7-9,11,16H,3-4,6H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyYPYCLIBNDHGFPL-NSHDSACASA-N
MW397.48 g/mol
LogP1.52
Rot. Bonds5

About [4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

[4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 146421854) has the molecular formula C15H19N5O4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

Compound Name[4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
PubChem CID146421854
Molecular FormulaC15H19N5O4S2
Molecular Weight397.48 g/mol
Exact Mass397.09
IUPAC Name[4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
SMILESCc1cc(S(=O)(=O)N(C(=O)O)c2cscn2)ncc1N(C)[C@H]1CCNC1
InChIInChI=1S/C15H19N5O4S2/c1-10-5-14(17-7-12(10)19(2)11-3-4-16-6-11)26(23,24)20(15(21)22)13-8-25-9-18-13/h5,7-9,11,16H,3-4,6H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyYPYCLIBNDHGFPL-NSHDSACASA-N
XLogP1.52
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The IUPAC name of [4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 146421854) is [4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.
What is the SMILES notation for [4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The canonical SMILES for [4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is Cc1cc(S(=O)(=O)N(C(=O)O)c2cscn2)ncc1N(C)[C@H]1CCNC1.
What is the InChIKey of [4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
The InChIKey is YPYCLIBNDHGFPL-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N5O4S2/c1-10-5-14(17-7-12(10)19(2)11-3-4-16-6-11)26(23,24)20(15(21)22)13-8-25-9-18-13/h5,7-9,11,16H,3-4,6H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?
[4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 397.48 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 146421854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).