cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide

C27H25FN4O3S — CID 167408285

IUPACcis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCC(Cc5ccsc5)CC4)c3)nc2c1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C27H25FN4O3S/c28-21-14-20(21)25(33)30-19-1-2-24-22(13-19)31-26(35-24)18-3-7-29-23(12-18)27(34)32-8-4-16(5-9-32)11-17-6-10-36-15-17/h1-3,6-7,10,12-13,15-16,20-21H,4-5,8-9,11,14H2,(H,30,33)/t20-,21+/m1/s1
InChIKeyVDNZUKKHIKTMRZ-RTWAWAEBSA-N
MW504.59 g/mol
LogP5.34
Rot. Bonds6

About cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (PubChem CID 167408285) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
PubChem CID167408285
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Namecis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCC(Cc5ccsc5)CC4)c3)nc2c1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C27H25FN4O3S/c28-21-14-20(21)25(33)30-19-1-2-24-22(13-19)31-26(35-24)18-3-7-29-23(12-18)27(34)32-8-4-16(5-9-32)11-17-6-10-36-15-17/h1-3,6-7,10,12-13,15-16,20-21H,4-5,8-9,11,14H2,(H,30,33)/t20-,21+/m1/s1
InChIKeyVDNZUKKHIKTMRZ-RTWAWAEBSA-N
XLogP5.34
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (CID 167408285) is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is O=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCC(Cc5ccsc5)CC4)c3)nc2c1)[C@@H]1C[C@@H]1F.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is VDNZUKKHIKTMRZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c28-21-14-20(21)25(33)30-19-1-2-24-22(13-19)31-26(35-24)18-3-7-29-23(12-18)27(34)32-8-4-16(5-9-32)11-17-6-10-36-15-17/h1-3,6-7,10,12-13,15-16,20-21H,4-5,8-9,11,14H2,(H,30,33)/t20-,21+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-(thiophen-3-ylmethyl)piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167408285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).