(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide

C29H35N5O4S2 — CID 59381974

IUPAC(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
SMILESCCCCCNC(=O)N1CCN(S(=O)(=O)c2cccs2)[C@H](C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)C1
InChIInChI=1S/C29H35N5O4S2/c1-3-5-8-15-30-29(36)32-16-17-34(40(37,38)27-12-9-18-39-27)26(20-32)28(35)31-21-13-14-25-23(19-21)22-10-6-7-11-24(22)33(25)4-2/h6-7,9-14,18-19,26H,3-5,8,15-17,20H2,1-2H3,(H,30,36)(H,31,35)/t26-/m0/s1
InChIKeyDQIDABJJJCDJHF-SANMLTNESA-N
MW581.76 g/mol
LogP5.09
Rot. Bonds9

About (3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide

(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide (PubChem CID 59381974) has the molecular formula C29H35N5O4S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is (3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
PubChem CID59381974
Molecular FormulaC29H35N5O4S2
Molecular Weight581.76 g/mol
Exact Mass581.21
IUPAC Name(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
SMILESCCCCCNC(=O)N1CCN(S(=O)(=O)c2cccs2)[C@H](C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)C1
InChIInChI=1S/C29H35N5O4S2/c1-3-5-8-15-30-29(36)32-16-17-34(40(37,38)27-12-9-18-39-27)26(20-32)28(35)31-21-13-14-25-23(19-21)22-10-6-7-11-24(22)33(25)4-2/h6-7,9-14,18-19,26H,3-5,8,15-17,20H2,1-2H3,(H,30,36)(H,31,35)/t26-/m0/s1
InChIKeyDQIDABJJJCDJHF-SANMLTNESA-N
XLogP5.09
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide (CID 59381974) is (3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide is CCCCCNC(=O)N1CCN(S(=O)(=O)c2cccs2)[C@H](C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)C1.
What is the InChIKey of (3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide?
The InChIKey is DQIDABJJJCDJHF-SANMLTNESA-N. The full InChI is InChI=1S/C29H35N5O4S2/c1-3-5-8-15-30-29(36)32-16-17-34(40(37,38)27-12-9-18-39-27)26(20-32)28(35)31-21-13-14-25-23(19-21)22-10-6-7-11-24(22)33(25)4-2/h6-7,9-14,18-19,26H,3-5,8,15-17,20H2,1-2H3,(H,30,36)(H,31,35)/t26-/m0/s1.
What are the key properties of (3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide?
(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide has a molecular weight of 581.76 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 59381974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).