N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

C27H29N7O4S2 — CID 154668383

IUPACN-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
SMILESCN1CCN(c2cc(-c3cccc(-c4csc(NC(=O)CNC(=O)c5ccn(S(C)(=O)=O)c5)n4)c3)ccn2)CC1
InChIInChI=1S/C27H29N7O4S2/c1-32-10-12-33(13-11-32)24-15-20(6-8-28-24)19-4-3-5-21(14-19)23-18-39-27(30-23)31-25(35)16-29-26(36)22-7-9-34(17-22)40(2,37)38/h3-9,14-15,17-18H,10-13,16H2,1-2H3,(H,29,36)(H,30,31,35)
InChIKeyZQLCGKQBZJWAMH-UHFFFAOYSA-N
MW579.71 g/mol
LogP2.60
Rot. Bonds8

About N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 154668383) has the molecular formula C27H29N7O4S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
PubChem CID154668383
Molecular FormulaC27H29N7O4S2
Molecular Weight579.71 g/mol
Exact Mass579.17
IUPAC NameN-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
SMILESCN1CCN(c2cc(-c3cccc(-c4csc(NC(=O)CNC(=O)c5ccn(S(C)(=O)=O)c5)n4)c3)ccn2)CC1
InChIInChI=1S/C27H29N7O4S2/c1-32-10-12-33(13-11-32)24-15-20(6-8-28-24)19-4-3-5-21(14-19)23-18-39-27(30-23)31-25(35)16-29-26(36)22-7-9-34(17-22)40(2,37)38/h3-9,14-15,17-18H,10-13,16H2,1-2H3,(H,29,36)(H,30,31,35)
InChIKeyZQLCGKQBZJWAMH-UHFFFAOYSA-N
XLogP2.60
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?
The IUPAC name of N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (CID 154668383) is N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is CN1CCN(c2cc(-c3cccc(-c4csc(NC(=O)CNC(=O)c5ccn(S(C)(=O)=O)c5)n4)c3)ccn2)CC1.
What is the InChIKey of N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?
The InChIKey is ZQLCGKQBZJWAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4S2/c1-32-10-12-33(13-11-32)24-15-20(6-8-28-24)19-4-3-5-21(14-19)23-18-39-27(30-23)31-25(35)16-29-26(36)22-7-9-34(17-22)40(2,37)38/h3-9,14-15,17-18H,10-13,16H2,1-2H3,(H,29,36)(H,30,31,35).
What are the key properties of N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?
N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 579.71 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 154668383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).