(2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide

C26H21F3N6OS2 — CID 165406809

IUPAC(2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide
SMILESO=C(NCc1ccc2scnc2c1)[C@@H]1CN(c2ncnc3cc(-c4ccc(C(F)(F)F)cc4)sc23)CCN1
InChIInChI=1S/C26H21F3N6OS2/c27-26(28,29)17-4-2-16(3-5-17)22-10-19-23(38-22)24(33-13-32-19)35-8-7-30-20(12-35)25(36)31-11-15-1-6-21-18(9-15)34-14-37-21/h1-6,9-10,13-14,20,30H,7-8,11-12H2,(H,31,36)/t20-/m0/s1
InChIKeySIBYFAIFTHSYJX-FQEVSTJZSA-N
MW554.62 g/mol
LogP5.08
Rot. Bonds5

About (2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide

(2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide (PubChem CID 165406809) has the molecular formula C26H21F3N6OS2 and a molecular weight of 554.62 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide
PubChem CID165406809
Molecular FormulaC26H21F3N6OS2
Molecular Weight554.62 g/mol
Exact Mass554.12
IUPAC Name(2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide
SMILESO=C(NCc1ccc2scnc2c1)[C@@H]1CN(c2ncnc3cc(-c4ccc(C(F)(F)F)cc4)sc23)CCN1
InChIInChI=1S/C26H21F3N6OS2/c27-26(28,29)17-4-2-16(3-5-17)22-10-19-23(38-22)24(33-13-32-19)35-8-7-30-20(12-35)25(36)31-11-15-1-6-21-18(9-15)34-14-37-21/h1-6,9-10,13-14,20,30H,7-8,11-12H2,(H,31,36)/t20-/m0/s1
InChIKeySIBYFAIFTHSYJX-FQEVSTJZSA-N
XLogP5.08
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide (CID 165406809) is (2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide is O=C(NCc1ccc2scnc2c1)[C@@H]1CN(c2ncnc3cc(-c4ccc(C(F)(F)F)cc4)sc23)CCN1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The InChIKey is SIBYFAIFTHSYJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21F3N6OS2/c27-26(28,29)17-4-2-16(3-5-17)22-10-19-23(38-22)24(33-13-32-19)35-8-7-30-20(12-35)25(36)31-11-15-1-6-21-18(9-15)34-14-37-21/h1-6,9-10,13-14,20,30H,7-8,11-12H2,(H,31,36)/t20-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide?
(2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-5-ylmethyl)-4-[6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 165406809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).