N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide

C27H26F2N10O3 — CID 167407995

IUPACN-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2oc(-n3cc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C)n5)CC4)nc3C(F)F)nc2c1
InChIInChI=1S/C27H26F2N10O3/c1-16(40)30-18-8-9-21-19(14-18)32-27(42-21)39-15-20(31-25(39)23(28)29)26(41)38-12-10-37(11-13-38)22(17-6-4-3-5-7-17)24-33-35-36(2)34-24/h3-9,14-15,22-23H,10-13H2,1-2H3,(H,30,40)
InChIKeyCCJVYLJSHNLQAI-UHFFFAOYSA-N
MW576.57 g/mol
LogP2.98
Rot. Bonds7

About N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide

N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 167407995) has the molecular formula C27H26F2N10O3 and a molecular weight of 576.57 g/mol. Its IUPAC name is N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide
PubChem CID167407995
Molecular FormulaC27H26F2N10O3
Molecular Weight576.57 g/mol
Exact Mass576.22
IUPAC NameN-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2oc(-n3cc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C)n5)CC4)nc3C(F)F)nc2c1
InChIInChI=1S/C27H26F2N10O3/c1-16(40)30-18-8-9-21-19(14-18)32-27(42-21)39-15-20(31-25(39)23(28)29)26(41)38-12-10-37(11-13-38)22(17-6-4-3-5-7-17)24-33-35-36(2)34-24/h3-9,14-15,22-23H,10-13H2,1-2H3,(H,30,40)
InChIKeyCCJVYLJSHNLQAI-UHFFFAOYSA-N
XLogP2.98
TPSA140.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(5-{(1s)-1-[(5-Fluoro-1,3-Benzoxazol-2-Yl)amino]ethyl}-2-Methylphenyl)imidazo[1,2-A]pyridine-3-Carboxamide
CID 86763813
N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide
CID 135302421
Midobrutinib
CID 118519887
N-[2-[2-[4-[(4-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156094047
N-[2-[2-[4-[(R)-(4-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156110777
US9580432, Example 12
CID 90647177
US9580432, Example 43
CID 118519733
US9580432, Example 30
CID 118519833
US9580432, Example 44
CID 118519882
1-[11-(Furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea
CID 57393433
1-[4-(Furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 57402118
1-[4-(Furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 57402160

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide (CID 167407995) is N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide is CC(=O)Nc1ccc2oc(-n3cc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C)n5)CC4)nc3C(F)F)nc2c1.
What is the InChIKey of N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is CCJVYLJSHNLQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N10O3/c1-16(40)30-18-8-9-21-19(14-18)32-27(42-21)39-15-20(31-25(39)23(28)29)26(41)38-12-10-37(11-13-38)22(17-6-4-3-5-7-17)24-33-35-36(2)34-24/h3-9,14-15,22-23H,10-13H2,1-2H3,(H,30,40).
What are the key properties of N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide?
N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 576.57 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(difluoromethyl)-4-[4-[(2-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carbonyl]imidazol-1-yl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 167407995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).